2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one

C29H28F2N4O3 — CID 167351047

IUPAC2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2(C)C)cc1
InChIInChI=1S/C29H28F2N4O3/c1-29(2)27-19(28(36)34(29)16-17-7-9-18(37-3)10-8-17)11-12-23(32-27)26-20-14-21(30)22(31)15-24(20)35(33-26)25-6-4-5-13-38-25/h7-12,14-15,25H,4-6,13,16H2,1-3H3
InChIKeyIIUUCFFOMGJLJH-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.98
Rot. Bonds5

About 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one

2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 167351047) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one
PubChem CID167351047
Molecular FormulaC29H28F2N4O3
Molecular Weight518.56 g/mol
Exact Mass518.21
IUPAC Name2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2(C)C)cc1
InChIInChI=1S/C29H28F2N4O3/c1-29(2)27-19(28(36)34(29)16-17-7-9-18(37-3)10-8-17)11-12-23(32-27)26-20-14-21(30)22(31)15-24(20)35(33-26)25-6-4-5-13-38-25/h7-12,14-15,25H,4-6,13,16H2,1-3H3
InChIKeyIIUUCFFOMGJLJH-UHFFFAOYSA-N
XLogP5.98
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one (CID 167351047) is 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3ccc(-c4nn(C5CCCCO5)c5cc(F)c(F)cc45)nc3C2(C)C)cc1.
What is the InChIKey of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IIUUCFFOMGJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c1-29(2)27-19(28(36)34(29)16-17-7-9-18(37-3)10-8-17)11-12-23(32-27)26-20-14-21(30)22(31)15-24(20)35(33-26)25-6-4-5-13-38-25/h7-12,14-15,25H,4-6,13,16H2,1-3H3.
What are the key properties of 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one?
2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 518.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-6-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167351047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).